Materials Data on Ca2Sn2F3 by Materials Project

Abstract

Ca2Sn2F3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to two Sn and four F atoms. There are one shorter (3.45 Å) and one longer (3.60 Å) Ca–Sn bond lengths. There are a spread of Ca–F bond distances ranging from 2.16–2.25 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to one Sn and five F atoms. The Ca–Sn bond length is 3.24 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.46 Å. In the third Ca site, Ca is bonded in a distorted pentagonal planar geometry to one Sn and five F atoms. The Ca–Sn bond length is 3.58 Å. There are a spread of Ca–F bond distances ranging from 2.23–2.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to three Ca and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two Sn atoms. The Sn–Sn bond length is 2.99 Å. In the third Sn site, Sn is bonded in a 5-coordinate geometry to three Ca and two equivalent Sn atoms. There are four inequivalent F sites. In the first F site, F is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to three Ca atoms.